Rb3PdAu6

High-Entropy Materials HEA Traditional Materials TRA

MP-ID: mp-3201291 · Space group: P2/m (#10)

Materials Project API

Basic Information

Formula

Rb3PdAu6

MP-ID

mp-3201291

Elements

Sites

Density

9.4568

g/cm³

Volume

271.22

Å³

Cell a

7.1915

Cell b

7.1611

Cell c

7.3253

α Angle

90.00

β Angle

90.00

γ Angle

134.03

Space Group

P2/m

Point Group

2/m

Crystal System

Monoclinic

Bravais Lattice

Stability

Yes

Packing Fraction

X-ray Diffraction

Diffraction Pattern

Target / Radiation

X-axis: 2θ (°); Y-axis: relative intensity; Cu Kα ; λ=1.5418 Å

Diffraction Peaks (Top 24)

2θ	d (Å)	I	hkl
12.08	7.3253	39.3	(0,0,1)
13.40	6.6065	1.3	(1,-1,0)
17.15	5.1704	67.5	(1,0,0)
17.22	5.1485	100.0	(0,1,0)
18.08	4.9060	29.2	(1,-1,1)
21.09	4.2122	2.4	(0,1,1)
24.30	3.6626	2.6	(0,0,2)
25.80	3.4530	3.0	(1,-2,0)
26.99	3.3032	3.9	(2,-2,0)
27.85	3.2033	7.1	(1,-1,2)
28.44	3.1381	30.0	(2,-1,1)
28.58	3.1234	59.2	(1,-2,1)
29.90	2.9887	35.1	(1,0,2)
29.94	2.9845	13.2	(0,1,2)
31.94	2.8022	42.4	(1,1,0)
34.26	2.6172	8.1	(1,1,1)
34.70	2.5852	21.7	(2,0,0)
34.85	2.5743	13.9	(0,2,0)
35.63	2.5201	27.8	(2,-1,2)
35.74	2.5125	17.2	(1,-2,2)
36.63	2.4530	72.4	(2,-2,2)
36.81	2.4418	14.7	(0,0,3)
36.87	2.4379	8.2	(2,0,1)
37.01	2.4287	6.1	(0,2,1)

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Energy Properties

Formation Energy/atom

-0.30440

eV/atom

Energy/atom

-37.13068

eV/atom

Energy above Hull

0.0000

eV/atom

Uncorrected Energy

-37.1307

eV/atom

Volume/atom

27.12

Å³

c/a Ratio

1.0186

Electronic Properties

Metallic

Metal

Band Gap

Direct Gap

CBM

N/A

Magnetic Properties

Magnetic

Total Mag. Moment

0.0000

μB

Mag. Ordering

Mag. Sites

Magnetization/Volume

0.000000

μB/Å³

Elastic Properties

Elastic data not available

Feature Analysis

Composition Overview

Element Composition (atomic fraction)

Composition Info

Major / Matrix Element

Au · 0.600

Element Family

5d-TM

Solute Fraction

0.400

Interstitial Fraction

0.000

High-Entropy Alloy Features

Composite Radar (normalized)

Element-Class Share

Mix Entropy ΔS/R

0.8979

HEA criterion (>1.0 = high entropy)

Mix Entropy ΔS

7.4655

J/mol·K

Ω Parameter

1.3422

Ω > 1.1 favors solid solution

Atomic Size Mismatch δr

24.742%

δr < 6.6% favors single-phase solid solution

Electronegativity Diff Δχ

0.7724

smaller = more stable mixing

VEC

7.900

valence electron concentration, affects phase stability

Mix Enthalpy ΔH_mix

-6.000

kJ/mol; negative = exothermic mixing

Entropy Norm

0.8173

SS Former

Phase Tendency

Traditional Material Features

ROM Blended-Feature Radar

Rating & Classification

Tier

Score

0.697

Family

Au-rich Multi-Component

Matrix Element

Au · 0.600

Related Tasks

Related computation task IDs (1)

aaahadqp

Citation & References

Materials Project Page

https://materialsproject.org/materials/mp-3201291

Reference Citation

The crystal structure and related material properties of Rb3PdAu6 were obtained from the Materials Project database (MP-ID: mp-3201291, database version v2026.04.13).

Literature Citation

Horton, M.K., Huck, P., Yang, R.X. et al. Accelerated data-driven materials science with the Materials Project. Nat. Mater. 24, 1522–1532 (2025). https://doi.org/10.1038/s41563-025-02272-0

3D Crystal Structure Rendering

Loading 3D structure…

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Raw CIF Data

# generated using pymatgen
data_Rb3PdAu6
_symmetry_space_group_name_H-M   'P 1'
_cell_length_a   7.19152302
_cell_length_b   7.16104771
_cell_length_c   7.32524742
_cell_angle_alpha   90.00000000
_cell_angle_beta   90.00000000
_cell_angle_gamma   134.03119742
_symmetry_Int_Tables_number   1
_chemical_formula_structural   Rb3PdAu6
_chemical_formula_sum   'Rb3 Pd1 Au6'
_cell_volume   271.22227070
_cell_formula_units_Z   1
loop_
 _symmetry_equiv_pos_site_id
 _symmetry_equiv_pos_as_xyz
  1  'x, y, z'
loop_
 _atom_site_type_symbol
 _atom_site_label
 _atom_site_symmetry_multiplicity
 _atom_site_fract_x
 _atom_site_fract_y
 _atom_site_fract_z
 _atom_site_occupancy
  Rb  Rb0  1  0.50000000  0.50000000  0.00000000  1.0
  Rb  Rb1  1  0.66193517  0.33618650  0.50000000  1.0
  Rb  Rb2  1  0.33806483  0.66381350  0.50000000  1.0
  Pd  Pd3  1  0.00000000  0.50000000  0.00000000  1.0
  Au  Au4  1  0.00000000  0.00000000  0.50000000  1.0
  Au  Au5  1  0.50000000  0.00000000  0.00000000  1.0
  Au  Au6  1  0.10086363  0.88443102  0.19404098  1.0
  Au  Au7  1  0.89913637  0.11556898  0.19404098  1.0
  Au  Au8  1  0.89913637  0.11556898  0.80595902  1.0
  Au  Au9  1  0.10086363  0.88443102  0.80595902  1.0

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